CID 139596479

Dtxsid601028756

Structural Information

Molecular Formula
C13H11Cl2N3O2
SMILES
C1C(=O)COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C13H11Cl2N3O2/c14-9-1-2-11(12(15)3-9)13(4-10(19)5-20-13)6-18-8-16-7-17-18/h1-3,7-8H,4-6H2
InChIKey
OUAHVDWCERMBAN-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

311.02283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03011 166.1
[M+Na]+ 334.01205 176.8
[M-H]- 310.01555 172.2
[M+NH4]+ 329.05665 181.8
[M+K]+ 349.98599 172.0
[M+H-H2O]+ 294.02009 157.2
[M+HCOO]- 356.02103 176.4
[M+CH3COO]- 370.03668 177.6
[M+Na-2H]- 331.99750 167.1
[M]+ 311.02228 169.3
[M]- 311.02338 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe